First-Principles Investigation of Surface-Induced Effects on the Properties of Divacancy Qubits in 3C-SiC
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866908650031808512 |
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| author | Viglione, Rosario G. Castorina, Giovanni Calogero, Gaetano Fisicaro, Giuseppe Ricciarelli, Damiano Deretzis, Ioannis La Magna, Antonino |
| author_facet | Viglione, Rosario G. Castorina, Giovanni Calogero, Gaetano Fisicaro, Giuseppe Ricciarelli, Damiano Deretzis, Ioannis La Magna, Antonino |
| contents | Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized Density Functional Theory (DFT), this study examines the structural and electronic characteristics of V$_{Si}$V$_{C}$ centers near a hydrogen-terminated Si-rich (001) surface. A (2x1):H reconstructed slab of 628 atoms represents the near-surface environment, with divacancies located at depths ranging from 0.6 to 1.2 nm in basal and axial orientations. The optimized geometries show localized relaxations, and the electronic structure reveals in-gap defect levels in both spin channels. Furthermore, examination of the zero-field splitting (ZFS) tensor demonstrates sensitivity to the orientation of the spin defects and their distance from the surface. The findings of this investigation suggest that surface proximity exerts a substantial influence on the spin Hamiltonian of divacancies, providing insight for the engineering of SiC-based qubits and nanoscale quantum devices. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2511_09436 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First-Principles Investigation of Surface-Induced Effects on the Properties of Divacancy Qubits in 3C-SiC Viglione, Rosario G. Castorina, Giovanni Calogero, Gaetano Fisicaro, Giuseppe Ricciarelli, Damiano Deretzis, Ioannis La Magna, Antonino Materials Science Mesoscale and Nanoscale Physics Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized Density Functional Theory (DFT), this study examines the structural and electronic characteristics of V$_{Si}$V$_{C}$ centers near a hydrogen-terminated Si-rich (001) surface. A (2x1):H reconstructed slab of 628 atoms represents the near-surface environment, with divacancies located at depths ranging from 0.6 to 1.2 nm in basal and axial orientations. The optimized geometries show localized relaxations, and the electronic structure reveals in-gap defect levels in both spin channels. Furthermore, examination of the zero-field splitting (ZFS) tensor demonstrates sensitivity to the orientation of the spin defects and their distance from the surface. The findings of this investigation suggest that surface proximity exerts a substantial influence on the spin Hamiltonian of divacancies, providing insight for the engineering of SiC-based qubits and nanoscale quantum devices. |
| title | First-Principles Investigation of Surface-Induced Effects on the Properties of Divacancy Qubits in 3C-SiC |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2511.09436 |